Ligand |
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| Ligand Name: M-AMINOPHENYLBORONIC ACID | ||
| Canonical SMILES: OB(O)c1cccc(c1)N | ||
| Standard InChI: InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2 | ||
| HET Code: APB | PubChem: 92269 | |
| DrugBank: DB01896 | ChEMBL: CHEMBL20852 | |
| Molecular Formula: C6H8BNO2 | Mol. Weight: 137.0648 | logP: -1.0514 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 1 | TPSA: 66.48 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 17.6 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 7300 nM |
| BindingDB | Ki : 7300 nM |